3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide

C25H19NO5 — CID 44564006

IUPAC3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCOc1ccc(C2=C(NC(=O)c3cccc(OC)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H19NO5/c1-30-17-12-10-15(11-13-17)21-22(24(28)20-9-4-3-8-19(20)23(21)27)26-25(29)16-6-5-7-18(14-16)31-2/h3-14H,1-2H3,(H,26,29)
InChIKeyXVTRSNVAYRHCTH-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.92
Rot. Bonds5

About 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide

3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide (PubChem CID 44564006) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide
PubChem CID44564006
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCOc1ccc(C2=C(NC(=O)c3cccc(OC)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H19NO5/c1-30-17-12-10-15(11-13-17)21-22(24(28)20-9-4-3-8-19(20)23(21)27)26-25(29)16-6-5-7-18(14-16)31-2/h3-14H,1-2H3,(H,26,29)
InChIKeyXVTRSNVAYRHCTH-UHFFFAOYSA-N
XLogP3.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

10-(4-methoxyphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3748676
5-methoxy-3-(4-methylphenyl)-2H-isoquinolin-1-one
CID 76284556
N-[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxo-2-naphthyl)-6-methyl-1,4-dioxo-2-naphthyl]acetamide
CID 501494
2-((4-Methoxybenzyl)amino)naphthalene-1,4-dione
CID 2755725
3-methoxy-N-[1-(2-methoxybenzoyl)cyclohexyl]-2-methylbenzamide
CID 10385185
2-Methyl-1-oxo-4-o-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid 2-methoxy-benzylamide
CID 10386984
2-Methyl-1-oxo-4-phenyl-1,2-dihydro-isoquinoline-3-carboxylic acid 2-methoxy-benzylamide
CID 10408564
2-benzyl-6-methoxy-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carboxylic Acid Methyl Ester
CID 44451820
10-(3-methoxyphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3149271
3-{4-[(Dimethylamino)methyl]phenyl}-5-Methoxyisoquinolin-1(2h)-One
CID 91810427
N-[3-(ethylamino)-1,4-dioxonaphthalen-2-yl]-3,5-dimethoxybenzamide
CID 377408
2-(4-Methoxyphenyl)-3-(2-phenylethylamino)inden-1-one
CID 1361544

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide (CID 44564006) is 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide is COc1ccc(C2=C(NC(=O)c3cccc(OC)c3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide?
The InChIKey is XVTRSNVAYRHCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5/c1-30-17-12-10-15(11-13-17)21-22(24(28)20-9-4-3-8-19(20)23(21)27)26-25(29)16-6-5-7-18(14-16)31-2/h3-14H,1-2H3,(H,26,29).
What are the key properties of 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide?
3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide has a molecular weight of 413.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-(4-methoxyphenyl)-1,4-dioxonaphthalen-2-yl]benzamide is sourced from PubChem (CID 44564006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).